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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03270

angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03270
RECORD_TITLE: angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: angelicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C11H6O3
CH$EXACT_MASS: 186.1687
CH$SMILES: O=c1ccc2ccc3occc3c2o1
CH$IUPAC: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
CH$LINK: CAS 523-50-2
CH$LINK: CHEMSPIDER 10208
CH$LINK: INCHIKEY XDROKJSWHURZGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00200321
CH$LINK: PUBCHEM CID:10658

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-cd3facff66a8ae5b8160
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  130.5 1.54 1
  130.6 3.07 3
  130.7 5.12 5
  130.8 7.46 7
  130.9 9.56 9
  131.0 10.74 10
  131.1 10.7 10
  131.2 9.7 9
  131.3 7.99 7
  131.4 5.58 5
  131.5 2.83 2
  186.2 0.31 0
  186.3 1.74 1
  186.4 5.97 5
  186.5 14.66 14
  186.6 28.66 28
  186.7 47.14 47
  186.8 67.32 67
  186.9 84.96 84
  187.0 96.32 96
  187.1 100.0 99
  187.2 95.51 95
  187.3 80.9 80
  187.4 55.71 55
  187.5 26.61 26
  187.6 4.8 4
  187.7 0.0 0
//

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